N-phenyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 676302
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1nccc1)CC)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)n1cccn1
• InChI: InChI=1S/C21H24N6O2/c1-2-19(27-12-6-10-22-27)21(29)25-11-7-13-26-17(15-25)14-18(24-26)20(28)23-16-8-4-3-5-9-16/h3-6,8-10,12,14,19H,2,7,11,13,15H2,1H3,(H,23,28)
• InChIKey: OFNGFMVLCYVRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-phenyl-5-[2-(pyrazol-1-yl)butanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-phenyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.552902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0491846
• LogD (pH = 7.4): 2.0492854
• Log P: 2.0492895
• 摩尔折射率: 133.1309 cm^3
• 极化性: 41.38222 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.18
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5